tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate

C18H30F11NO3S — CID 122481847

IUPACtetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
SMILESCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C10H11F11O3S.C8H20N/c1-2-3-4-5(11)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)25(22,23)24;1-5-9(6-2,7-3)8-4/h5H,2-4H2,1H3,(H,22,23,24);5-8H2,1-4H3/q;+1/p-1
InChIKeyKRYXXDNLGSFIKL-UHFFFAOYSA-M
MW549.49 g/mol
LogP6.08
Rot. Bonds13

About tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate

tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate (PubChem CID 122481847) has the molecular formula C18H30F11NO3S and a molecular weight of 549.49 g/mol. Its IUPAC name is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate.

Molecular Properties

Compound Nametetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
PubChem CID122481847
Molecular FormulaC18H30F11NO3S
Molecular Weight549.49 g/mol
Exact Mass549.18
IUPAC Nametetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
SMILESCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C10H11F11O3S.C8H20N/c1-2-3-4-5(11)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)25(22,23)24;1-5-9(6-2,7-3)8-4/h5H,2-4H2,1H3,(H,22,23,24);5-8H2,1-4H3/q;+1/p-1
InChIKeyKRYXXDNLGSFIKL-UHFFFAOYSA-M
XLogP6.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
CID 141492366
1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonate;tetraethylazanium
CID 141492276
1,1,2,2,3,3,4-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
CID 122481588
1,1,2,2,3,3,4,4,5,5,6,11,11,11-tetradecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492397
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492292
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorodecane-1-sulfonate
CID 122481694
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481988
1,1,2,2,3,3,4,6,6,6-decafluorohexane-1-sulfonate;tetraethylazanium
CID 141491835
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecane-1-sulfonate
CID 141492503
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467

Frequently Asked Questions

What is the IUPAC name of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate?
The IUPAC name of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate (CID 122481847) is tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate.
What is the SMILES notation for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate?
The canonical SMILES for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate is CCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate?
The InChIKey is KRYXXDNLGSFIKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11F11O3S.C8H20N/c1-2-3-4-5(11)6(12,13)7(14,15)8(16,17)9(18,19)10(20,21)25(22,23)24;1-5-9(6-2,7-3)8-4/h5H,2-4H2,1H3,(H,22,23,24);5-8H2,1-4H3/q;+1/p-1.
What are the key properties of tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate?
tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate has a molecular weight of 549.49 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate is sourced from PubChem (CID 122481847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).